Journal of Thermal Science and Technology
Online ISSN : 1880-5566
ISSN-L : 1880-5566
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A Molecular Dynamics Study on the Local Structure of Liquid-Vapor Interface of Water and L-J Fluid
Gota KIKUGAWAShu TAKAGIYoichiro MATSUMOTOTaku OHARA
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2008 Volume 3 Issue 2 Pages 234-240

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Abstract

Microscopic structures of a liquid-vapor interface are investigated by molecular dynamics simulations. In the previous studies, we proposed the local and instantaneous definition of the interface at the molecular level, which can capture the thermal fluctuation of the interface. By using this definition, the layering structure of water molecules at the interface was found, in other words, the structurization phenomena of water at the molecular level were clearly seen as usually found at the liquid-solid interface. In this study, we investigated the liquid-vapor interface of Lenard-Jones fluid. The effect of well depth of L-J potential parameter on the structure was also studied. Although the structurization was found at the L-J fluid as well as water, characteristic of this structure was clearly different from that of water. We consider that the difference is ascribed to the intrinsic structure of liquid and associative trend of molecules. We also discussed the anisotropic characteristics of the molecular diffusion at the interface. The anisotropy of the translational diffusion at the interface of water is stronger than that of the L-J fluid.

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© 2008 by The Japan Society of Mechanical Engineers and The Heat Transfer Society of Japan
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